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Figure S1 1. 3',4',5'-Trimethoxyflavone MS Spectrum Peak List

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Figure S1 1. 3',4',5'-Trimethoxyflavone Cpd 19: 3',4',5'-Trimethoxyflavone; C18 H16 O5; 11.… x10 4 1 0.9 0.8 0.7 0.6 0.5 0.4 0.3 0.2 0.1 0 11 11.05 11.1 11.15 Counts vs. Acquisition Time (min) MS spectrum peak list m/z z Abund Formula Ion 311.09372 -1 9100.8 C18 H15 O5 (M-H)- 312.09564 -1 1448 C11 H15 N6 O3 S (M-H)- 313.09493 -1 547.25 C11 H15 N6 O3 S (M-H)- 2. 3'-Geranylchalconaringenin Cpd 11: 3'-Geranylchalconaringenin; C25 H28 O5; 1… x10 4 7 6 5 4 3 2 1 0 10.25 10.3 10.35 10.4 10.45 10.5 Counts vs. Acquisition Time (min) MS spectrum peak list m/z z Abund Formula Ion 407.18631 -1 55923.5 C25 H27 O5 (M-H)- 408.18916 -1 11171.83 C17 H31 N2 O7 S (M-H)- 409.18588 -1 3975.38 C17 H31 N2 O7 S (M-H)- 410.18856 -1 959.04 C17 H31 N2 O7 S (M-H)- 3. Dehydrocurdione Cpd 46: Dehydrocurdione; C15 H22 O2; 15.824: -ES… x10 3 5.5 5 4.5 4 3.5 3 2.5 2 1.5 1 0.5 0 15.8 15.85 15.9 15.95 16 16.05 Counts vs. Acquisition Time (min) MS spectrum peak list m/z z Abund Formula Ion 233.15453 -1 5230.5 C15 H21 O2 (M-H)- 234.15844 -1 807.37 C15 H21 O2 (M-H)- 4. Polidocanol Cpd 52: Polidocanol; C30 H62 O10; 17.622: +ESI E… x10 5 1.4 1.2 1 0.8 0.6 0.4 0.2 0 17.5 17.6 17.7 17.8 Counts vs. Acquisition Time (min) m/z z Abund Formula Ion 583.4412 1 8820.41 C30 H63 O10 (M+H) + 584.44513 1 3353.26 C30 H63 O10 (M+H) + 585.44541 1 827.22 C30 H63 O10 (M+H) + 600.46842 1 83070.76 C30 H66 N O10 (M+NH4) + 601.4715 1 27828.99 C30 H66 N O10 (M+NH4) + 602.47363 1 6586.78 C30 H66 N O10 (M+NH4) + 603.47744 1 1217 C30 H66 N O10 (M+NH4) + 605.42385 1 7389.64 C30 H62 Na O10 (M+Na) + 606.42801 1 2621.84 C30 H62 Na O10 (M+Na) + 621.39842 1 1056.28 C30 H62 K O10 (M+K) + Table S1: Compounds identified from gut bacteria of water monitor lizard. S. Compound (s) Formula Structure Reported activities No 1. Lumichrome C12 H10 Antimicrobial properties N4 O2 against bacterial pathogens (Ahgilan et al., 2016, Massaro et al., 2014). increased the photosynthetic rates and growth of soybean plants (Khan et al., 2008). 2. S-Methyl-1-thio-D-glycerate C4 H8 O3 No activity reported. S 3. omega-Hydroxymoracin N C19 H18 No activity reported. O5 A component in the Anti- inflammatory functional food composition https://patents.google. com/patent/ WO2012115469A2/en. 4. Simulansamide C22 H23 N Shows strong inhibition of O6 platelet aggregation (Wu et al., 1996) Exhibit antibacterial activity, cytotoxicity and inhibit DNA isomerase enzyme (Zhou et al., 2011). 5. Callytriol C C23 H24 Antimicrobial activities O3 (Tada and Yasuda, 1984). Having antifouling activity against barnacle and metamorphosis promoting activity in ascidians (Pallela and Ehrlich, 2016) 6. 7- C23 H25 N Inhibitor of Formyldehydrothalicsimidine O6 metalloproteinases (Chang et al., 1998). Exhibit significant inhibition of arachidonic acid, collagen and platelet activating factor-induced platelet aggregation. Inhibition against thrombin-induced platelet aggregation (Chang et al., 1998). 7. 1,3,8-Trihydroxy-4-methyl- C24 H26 No activity reported. 2,7-diprenylxanthone O5 However, 1,3,8- trihydroxy-2,4- dimethoxyxanthone displayed anti-HIV-1 activities (El-Seedi et al., 2010). It is a constituent of the fruit hulls of Garcinia mangostana (Yannai, 2003). 8. 3',4',5'-Trimethoxyflavone C18 H16 Trimethoxyflavone show O5 antibacterial activity against Gram positive and Gram negative bacteria (FERNANDES et al., 2013). Flavonoids exhibit antibacterial and antioxidant activities (Süzgeç-Selçuk and Birteksöz, 2011). 9. Desmethylmaprotiline C25 H29 N No reported activity. glucuronide O6 However, Desmethyl Maprotiline itself is antidepressant drug (Rotzinger et al., 1999, López-Muñoz and Alamo, 2013). 10. 4,4'-Sulfonyldiphenol C12 H10 Significant increase O4 S TUNEL positive cells in neonatal testis, disruption of the expression of apoptosis, autophagy, and oxidative stress-related factors (Shi et al., 2018). Affect fetal development and increase risk of adverse health consequences during pregnancy (Speidel et al., 2018). 11. L-Homotyrosine C10 H13 N Competitive inhibitors O3 of tyrosine phenol lyase (Do et al., 2016). Derivatives have antifungal activities (Lee et al., 2014, Capobianco et al., 1998). 12. 6-Paradol C17 H26 Reduce inflammatory O3 responses in activated BV2 microglia, most effective in neuroinflammation- associated with CNS disorders without toxicity (Gaire et al., 2015). Antibacterial activities against Mycobacterium smegmatis (Galal, 2008) and Candida albicans (Abourashed et al., 2007). 13. trans-2-Hexyl-1- C11 H20 It is a main component of cyclopropaneacetic acid O2 cascarilla essential oil that has antibacterial activity against Mycobacterium avium and antifungal activities against some fungi (Opdyke, 1979). Acute cytotoxicity in mice (Opdyke, 1979). 14. Lauryl hydrogen sulfate C12 H26 Commonly used as an O4 S adjuvant or synergist with antimicrobials and insecticides (Baker and Grant, 2018). To control immature mosquitos (Piper and Maxwell, 1971). Rapidly biodegradable in the environment (Singer and Tjeerdema, 1993) and under laboratory conditions (Leal et al., 1991). Responsible for oxygen deprivation and suffocation (Piper and Maxwell, 1971) 15. 11S-hydroxy-tetradecanoic C14 H28 It is an anti-oxidant, acid O3 cancer preventive and hyper-cholesterolemic (Gomathi Rajashyamala and Elango, 2015). 16. 2-Dodecylbenzenesulfonic C18 H30 Dodecyl benzene sulfonic acid O3 S acid is extensively applied anionic surfactant (Mimanne et al., 2012). No reported activity itself. A novel, biodegradable, and efficient Brønsted acid catalyst used for the reaction of indoles/4- hydroxy coumarin with aldehydes to obtain a bis(indolyl)methanes/ bis (4- hydroxycoumarin- 3- yl)methanes. (Mimanne et al., 2012). The coumarin has therapeutic potential for antibiotic, anti- inflammatory, anti- tumor, anti-coagulant, analgesic, anti-HIV, cytotoxic, anti-apoptotic, anti-oxidant and insecticidal activities (Pawar et al., 2013) An emulsifier for agricultural herbicides (Mimanne et al., 2012) . 17. Tetradecyl sulfate C14 H30 Its sodium salt is used as O4 S formulations for treatment of adipose tissue (Dobak, 2017). Treatment of Pyogenic Granuloma (Moon et al., 2005). The infiltrations of sodium tetradecyl sulfate into stromal tissues can cause tissue necrosis (Goldman et al., 1986). 18. Bis(methylthio) selenide C2 H6 S2 Volatile bis(methylthio)- Se selenide found in natural elephant garlic and onion oil (Meija and Caruso, 2004). Selenide is the intermediate component in the metabolic pathway of Se in plants (Hudson et al., 2012). 19. 5-Valerolactone C5 H8 O2 Valerolactone and some analogues exhibit antioxidant activity (Sánchez-Patán et al., 2011). 20. Cycluron C11 H22 Cycluron has pesticidal N2 O activity and effective for the control of monocotyledonous germinating weeds (Matolcsy et al., 1989, Draber and Fujita, 1992). 21. Atenolol C14 H22 Hydrophilic β-adrenergic N2 O3 blocking agent (AGON et al., 1991). For the treatment of Hypertension and angina (Akarim et al., 2015). Prevent migraines https://www.drugs. com/ monograph /atenolol.html. Antimicrobial activities against Micrococcus luteus and Candida tropicalis (Gölcü and Yavuz, 2008). 22. Palmitoleamide C16 H31 N Palmitoleamides are fatty O acid amide with antibacterial activities (Zaher et al., 2015) 23. HClO Cl H O A powerful oxidizer and deproteinizer (Eryilmaz and Palabiyik, 2013). Has good microbicidal activity (Eryilmaz and Palabiyik, 2013). Widely used as disinfectant (Kunawarote et al., 2010). Reacts with several biomolecules, especially carbohydrates, amino groups, proteins, thiol, thiol ether, heme as well as overcomes pathogens to fight infections in the body (Kunawarote et al., 2010, Pattison and Davies, 2001, Wang et al., 2007). Important role in bacterial killing (McKenna and Davies, 1988). Play role in host defense by killing pathogens and initiates cell apoptosis (Tian et al., 2016). 24. N-Acryloylglycine C5 H7 N Used in the preparation of O3 hydrogel and as a drug carrier (Deng et al., 2011). 25. N-Methylcalystegine B2 C8 H15 N Calystegines are O4 polyhydroxy alkaloids act as α-galactosidase inhibitors (Asano et al., 1997). 26. Desmethylnortriptyline C24 H27 N No biological activity glucuronide O6 reported. 27. 3'-Geranylchalconaringenin C25 H28 This compound belongs to O5 class of flavonoids (Stevens et al., 1999, Rauha, 2001). The derivatives of this compound exhibit antibacterial activity (Feng et al., 2014). Inhibit α-glucosidase irreversibly and moderately inhibit α- amylase activity (Sun et al., 2017). 28. (3b,21b)-12-Oleanene-3,21,28- C45 H74 No biological activity triol 28-[arabinosyl-(1->3)- O15 reported. arabinosyl-(1->3)- arabinoside] 29. Chondrillasterol 3-[glucosyl- C47 H78 No biological activity (1->2)-glucosyl-(1->2)- O16 reported. glucoside] 30. 8,8-Diethoxy-2,6-dimethyl-2- C14 H30 Used in citrus fruit octanol O3 flavourin http://pubchem.ncbi.nlm. nih.gov/compound/ hydroxylcitronellal_diethy l_acetal#section=Top. Repellent activities against Tribolium castanenum (Weiqing et al., 2009). 31. Polidocanol C30 H62 As a sclerosant for O10 varicose veins (Collini, 2000). Antibacterial activity against S. aureus (Sadick et al., 1996). Exhibit excellent performance in improving scalp dryness, itching, micro- inflammation, and in normalizing disturbances of scalp lipids (Schweiger et al., 2013). 32. Acetylenedicarboxylate C4 H2 O4 The catabolism of 2- butynedioic acid acts as a precursor of nicotinamide adenine dinucleotide (Heard et al., 1981). 33. Methimazole C4 H6 N2 Anti-thyroid drug, S normally used to treat Graves' disease, an inhibitor of the enzyme thyroid peroxidase (Sainis et al., 2016, Urquiza et al., 2013).
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  • Extension of Roles in the Chebi Ontology

    Extension of Roles in the Chebi Ontology

    Extension of Roles in the ChEBI Ontology This manuscript (permalink) was automatically generated from chemical-roles/manuscript@03ed444 on June 30, 2020. Authors Charles Tapley Hoyt 0000-0003-4423-4370 · cthoyt · cthoyt Enveda Therapeutics Christopher J Mungall 0000-0002-6601-2165 · cmungall · chrismungall Division of Environmental Genomics and Systems Biology, Lawrence Berkeley National Laboratory, Berkeley, CA, USA Nicole Vasilevsky 0000-0001-5208-3432 · nicolevasilevsky · N_Vasilevsky Oregon Health and Science University, Portland, OR 97239, USA Daniel Domingo-Fernández 0000-0002-2046-6145 · ddomingof · daniel_sunday Enveda Therapeutics Matthew Healy 0000-0001-6439-5038 Enveda Therapeutics Viswa Colluru 0000-0002-6208-9288 Enveda Therapeutics Motivation The Chemical Entities of Biological Interest [1,2] ontology models chemicals, their classes, their roles, and their interrelations (Figure 1, left). While many roles correspond to how their substituent chemicals aect proteins and other biological entities (see Figure 3), this information is not formalized nor structured in the ChEBI ontology. Ying et al. [3] previously described how these correspondences could be theoretically formalized. This article proposes a concrete schema and axioms through which these roles can be linked to their target entities (Figure 1, right), a suite of open source, reusable curation tools, and ultimately a manually curated database of relationships between chemical roles and their targets. Figure 1: Schema for inference of chemicals’ relations to targets via roles. Targets may be other chemicals, proteins, protein families, protein complexes, pathways, pathologies, or organisms. Throughout this article, the term role (in the context of the ChEBI ontology) will be used in the colloquial sense described by Batchelor et al.